| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2021533
Max Phase: Preclinical
Molecular Formula: C34H50ClN5O6S
Molecular Weight: 655.86
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C)C(=O)N[C@H](CC(=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)cs1)C(C)C.Cl
Standard InChI: InChI=1S/C34H49N5O6S.ClH/c1-7-21(4)29(38-31(42)27-14-11-15-39(27)6)32(43)36-25(20(2)3)18-28(40)33-37-26(19-46-33)30(41)35-24(16-22(5)34(44)45)17-23-12-9-8-10-13-23;/h8-10,12-13,19-22,24-25,27,29H,7,11,14-18H2,1-6H3,(H,35,41)(H,36,43)(H,38,42)(H,44,45);1H/t21-,22-,24+,25+,27-,29-;/m0./s1
Standard InChI Key: VXVCNGLFCLLRFQ-ZHILMAPSSA-N
Associated Targets(Human)
1A9 618 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 655.86 | Molecular Weight (Monoisotopic): 655.3404 | AlogP: 3.93 | #Rotatable Bonds: 17 |
| Polar Surface Area: 157.80 | Molecular Species: ACID | HBA: 8 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.14 | CX Basic pKa: 6.51 | CX LogP: 1.95 | CX LogD: 1.25 |
| Aromatic Rings: 2 | Heavy Atoms: 46 | QED Weighted: 0.19 | Np Likeness Score: -0.14 |
References
| 1. Raghavan B, Balasubramanian R, Steele JC, Sackett DL, Fecik RA.. (2008) Cytotoxic simplified tubulysin analogues., 51 (6): [PMID:18314944] [10.1021/jm701321p] |
Source
Source(1):